3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR)
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS001206
Dataset description:
This MassBank record with Accession MSBNK-BS-BS001206 contains the MS mass spectrum of 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR) with the InChIkey GXDXOYYVPOQAPN-NVEWTADNSA-N.
Source: 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR)
Chemical Info
| InChI | InChI=1S/C58H92O29/c1-21-42(83-46-38(71)32(65)25(62)19-78-46)37(70)40(73)47(80-21)85-44-33(66)26(63)20-79-50(44)87-52(77)58-13-12-53(2,3)14-23(58)22-8-9-29-54(4)15-24(61)45(57(7,51(75)76)30(54)10-11-55(29,5)56(22,6)16-31(58)64)86-49-41(74)43(35(68)28(18-60)82-49)84-48-39(72)36(69)34(67)27(17-59)81-48/h8,21,23-50,59-74H,9-20H2,1-7H3,(H,75,76)/t21-,23-,24-,25+,26-,27+,28+,29?,30?,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,54+,55+,56+,57-,58+/m0/s1 |
|---|---|
| SMILES | [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)O)CO)O |
| InChI Key | GXDXOYYVPOQAPN-NVEWTADNSA-N |
| Molecular Formula | C58H92O29 |
| Exact Mass | 1252.572 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| Id | cb42822c-9523-4b76-9882-4a29d7e022d4 |
| Package id | msbnk-bs-bs001206 |
| Resource type | HTML |
| State | active |